tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C17H24F3N3O5S — CID 86762197

IUPACtert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(C)(C)C)nc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C17H24F3N3O5S/c1-15(2,3)13-21-11-7-8-23(14(24)27-16(4,5)6)9-10(11)12(22-13)28-29(25,26)17(18,19)20/h7-9H2,1-6H3
InChIKeyUUDWSBOPHCJPTL-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 86762197) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID86762197
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Nametert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(C)(C)C)nc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C17H24F3N3O5S/c1-15(2,3)13-21-11-7-8-23(14(24)27-16(4,5)6)9-10(11)12(22-13)28-29(25,26)17(18,19)20/h7-9H2,1-6H3
InChIKeyUUDWSBOPHCJPTL-UHFFFAOYSA-N
XLogP3.30
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

tert-Butyl 2-(methylthio)-4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 132145577
2-Benzyl-4-trifluoromethanesulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 86610326
2-Diethylamino-4-trifluoromethanesulfonyloxy-5,6,7,9-tetrahydro-pyrimido[4,5-c]azepine-8-carboxylic acid tert-butyl ester
CID 86657080
2-(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)-4 trifluoromethanesulfonyloxy-5,6,8,9-tetrahydro-pyrimido[4,5-d]azepine-7-carboxylic acid tert-butyl ester
CID 86657082
2-Methylsulfanyl-4-trifluoromethanesulfonyloxy-5,6,8,9-tetrahydro-pyrimido[4,5-d]azepine-7-carboxylic acid tert-butyl ester
CID 86718473
Tert-butyl 7-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-ium-7-carboxylate
CID 87632363
Tert-butyl 4-(((trifluoromethyl)sulfonyl)oxy)-5,8-dihydropyrido[3,4-D]pyrimidine-7(6H)-carboxylate
CID 90407350
2-tert-butyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134279673
tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
tert-butyl 2-ethylsulfanyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 142062399
Tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,7,9-tetrahydropyrimido[4,5-c]azepine-8-carboxylate
CID 146425135
Tert-butyl 2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,3'-oxetane]-7-carboxylate
CID 156635025

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 86762197) is tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C(C)(C)C)nc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is UUDWSBOPHCJPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O5S/c1-15(2,3)13-21-11-7-8-23(14(24)27-16(4,5)6)9-10(11)12(22-13)28-29(25,26)17(18,19)20/h7-9H2,1-6H3.
What are the key properties of tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 439.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-(trifluoromethylsulfonyloxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 86762197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).